Molecule card · MolClass #39479
3713833
3713833: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3713833Mitochondrial Fusion · compound_name
- MolClass ID
- 39479
- InChIKey
- WKOKCSYVTIAOEA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)Nc1ccc(cn1)Cl)Sc3nnc2ccccn23
- Standard InChI
- InChI=1S/C14H12ClN5OS/c1-9(13(21)17-11-6-5-10(15)8-16-11)22-14-19-18-12-4-2-3-7-20(12)14/h2-9H,1H3,(H,16,17,21)
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH]Nc3ncccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 14744047#40501
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.798 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.391
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 3713833